LAMMPS (24 Mar 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# DPD Fluid

variable T    equal 1.0
variable rc   equal 1.0
variable rcD  equal 1.2

units            lj
boundary     p p p
atom_style       atomic
dimension    3
newton       on
comm_modify  vel yes

### create box and configuration
variable     L equal 5.0
lattice      fcc 3.0
Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424
region       simBox block 0 ${L} 0 ${L} 0 ${L}
region       simBox block 0 5 0 ${L} 0 ${L}
region       simBox block 0 5 0 5 0 ${L}
region       simBox block 0 5 0 5 0 5
create_box   2 simBox
Created orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
  1 by 2 by 2 MPI processor grid
create_atoms 1 random 100 12456 simBox
Created 100 atoms
  using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
  create_atoms CPU = 0.000 seconds
create_atoms 2 random 100 13245 simBox
Created 100 atoms
  using lattice units in orthogonal box = (0 0 0) to (5.5032121 5.5032121 5.5032121)
  create_atoms CPU = 0.000 seconds
mass         1 1.0
mass         2 2.0
###

pair_style       dpd/ext ${T} ${rc} 3854262
pair_style       dpd/ext 1 ${rc} 3854262
pair_style       dpd/ext 1 1 3854262

pair_coeff   1 1 25.0 4.5 4.53 0.5 0.53   1.2 #${rcD}
pair_coeff   1 2 25.1 4.51 4.54 0.51 0.54 1.21 #${rcD}
pair_coeff   2 2 25.2 4.52 4.55 0.52 0.55 1.22 #${rcD}

timestep     0.01
run_style    verlet

velocity all create ${T} 68768932
velocity all create 1 68768932

thermo_style custom step time temp press
thermo       100

fix 1 all    nve

run          5000
  generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.52
  ghost atom cutoff = 1.52
  binsize = 0.76, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair dpd/ext, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.064 | 3.064 | 3.064 Mbytes
   Step          Time           Temp          Press     
         0   0              1              9.2729849    
       100   1              1.1416138      7.7058466    
       200   2              0.91696292     8.1601454    
       300   3              0.96358166     6.7987934    
       400   4              0.94726377     7.6196059    
       500   5              1.0941462      7.5974711    
       600   6              0.91469027     8.3921536    
       700   7              1.0912559      7.362721     
       800   8              0.96537861     9.2089379    
       900   9              0.9986577      8.0072887    
      1000   10             0.9580071      7.2399027    
      1100   11             0.94763774     7.8075521    
      1200   12             0.9942368      7.5215461    
      1300   13             1.0312465      8.2684258    
      1400   14             0.95133276     7.2734722    
      1500   15             0.97273431     7.1831939    
      1600   16             1.0052028      7.929104     
      1700   17             0.93909435     8.2831308    
      1800   18             1.0647294      8.850861     
      1900   19             1.0268112      7.2828461    
      2000   20             0.91293528     8.208191     
      2100   21             0.94719411     8.3353929    
      2200   22             0.90507637     9.1708397    
      2300   23             1.0663386      7.1415871    
      2400   24             1.0132089      9.2210634    
      2500   25             1.0633849      8.3368039    
      2600   26             0.95803955     8.8247976    
      2700   27             0.95264552     7.3204561    
      2800   28             0.93548595     7.290555     
      2900   29             0.96876322     7.4969147    
      3000   30             0.99554648     8.2055023    
      3100   31             1.0190751      7.907751     
      3200   32             1.0887502      7.7247246    
      3300   33             1.0059692      7.4039814    
      3400   34             1.0055991      7.3469353    
      3500   35             1.0067689      7.2161248    
      3600   36             1.1103667      8.4373236    
      3700   37             1.0668979      7.1922528    
      3800   38             0.97902043     5.5426601    
      3900   39             1.0268733      6.7786635    
      4000   40             1.0036613      7.8078466    
      4100   41             1.0714377      7.4129166    
      4200   42             0.99168608     6.0096099    
      4300   43             1.084818       7.4932992    
      4400   44             0.98348896     8.9950057    
      4500   45             1.045253       6.1309568    
      4600   46             1.0266723      6.3227645    
      4700   47             1.0183525      8.1505786    
      4800   48             1.0527309      8.2824928    
      4900   49             0.96877903     7.6341751    
      5000   50             1.0178917      7.5037327    
Loop time of 0.320182 on 4 procs for 5000 steps with 200 atoms

Performance: 13492326.176 tau/day, 15616.118 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.20185    | 0.21019    | 0.2166     |   1.4 | 65.65
Neigh   | 0.017652   | 0.018339   | 0.019085   |   0.5 |  5.73
Comm    | 0.076802   | 0.084707   | 0.094197   |   2.6 | 26.46
Output  | 0.00057039 | 0.00066408 | 0.00093301 |   0.0 |  0.21
Modify  | 0.0025036  | 0.0027709  | 0.0030403  |   0.5 |  0.87
Other   |            | 0.003508   |            |       |  1.10

Nlocal:             50 ave          53 max          45 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost:          288.5 ave         300 max         279 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Neighs:         418.25 ave         438 max         384 min
Histogram: 1 0 0 0 0 1 0 0 0 2

Total # of neighbors = 1673
Ave neighs/atom = 8.365
Neighbor list builds = 500
Dangerous builds = 500

Total wall time: 0:00:00
